SCS-C007998

aclidinomycin I

Pathway: Alkaloids Glycoside

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Streptomyces niveus SCSIO 3406 (NA)

Original source name: Streptomyces niveus | Streptomyces niveus SCSIO 3406

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Kitasatosporales Family Streptomycetaceae Genus Streptomyces Species Streptomyces niveus

South China Sea · 3536 m

DOI: 10.1021/acs.joc.1c00123 · The Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

392.4 Da

Threshold ≤ 500

ALogP

-2.52

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H20N2O8

Molecular Weight:

392.3640 Da

SMILES:

COC1=C(C)C(=O)[C@]2(O)C(=C3[C@@H](O)O[C@@H]4[C@@H]5C[C@H]6[C@@H](N5)[C@H]([C@@H]2O[C@H]6O)N34)C1=O

InChIKey:

                        MXBKLBNIPSUWHN-FEAATSOTSA-N
                        
                    

InChI:

InChI=1S/C18H20N2O8/c1-4-12(26-2)11(21)7-9-17(24)28-15-6-3-5-8(19-6)10(20(9)15)14(27-16(5)23)18(7,25)13(4)22/h5-6,8,10,14-17,19,23-25H,3H2,1-2H3/t5-,6-,8+,10+,14-,15+,16+,17-,18+/m0/s1

Calculated Properties

ALogP:

-2.520 lipophilicity

TPSA:

137.79 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007998

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

Yes

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds